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A plant alkaloid, azadirachtin as an inhibitor for glutathione-S-transferase from Proteus mirabilis
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0185-5724
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
(English)Article in journal (Other academic) In press
National Category
Nano Technology
Identifiers
URN: urn:nbn:se:kth:diva-123070OAI: oai:DiVA.org:kth-123070DiVA: diva2:624438
Note

QS 2013

Available from: 2013-05-31 Created: 2013-05-31 Last updated: 2013-05-31Bibliographically approved
In thesis
1. Nutraceuticals based computational medicinal chemistry
Open this publication in new window or tab >>Nutraceuticals based computational medicinal chemistry
2013 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

In recent years, the edible biomedicinal products called nutraceuticals have been becoming more popular among the pharmaceutical industries and the consumers. In the process of developing nutraceuticals, in silico approaches play an important role in structural elucidation, receptor-ligand interactions, drug designing etc., that critically help the laboratory experiments to avoid biological and financial risk. In this thesis, three nutraceuticals possessing antimicrobial and anticancer activities have been studied. Firstly, a tertiary structure was elucidated for a coagulant protein (MO2.1) of Moringa oleifera based on homology modeling and also studied its oligomerization that is believed to interfere with its medicinal properties. Secondly, the antimicrobial efficiency of a limonoid from neem tree called ‘azadirachtin’ was studied with a bacterial (Proteus mirabilis) detoxification agent, glutathione S-transferase, to propose it as a potent drug candidate for urinary tract infections. Thirdly, sequence specific binding activity was analyzed for a plant alkaloid called ‘palmatine’ for the purpose of developing intercalators in cancer therapy. Cumulatively, we have used in silico methods to propose the structure of an antimicrobial peptide and also to understand the interactions between protein and nucleic acids with these nutraceuticals.

Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2013. ix, 36 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2013:11
National Category
Bioinformatics (Computational Biology)
Identifiers
urn:nbn:se:kth:diva-122681 (URN)978-91-7501-806-5 (ISBN)
Presentation
2013-06-14, Seminarierum, Hus 10, Ruslagstullsbacken 15, Stockholm, 14:00 (English)
Opponent
Supervisors
Note

QC 20130531

Available from: 2013-05-31 Created: 2013-05-26 Last updated: 2013-05-31Bibliographically approved

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Murugan, Natarajan ArulÅgren, Hans

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